GENERAL INFO

Title: 000010579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1794.15643153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -3.5031 0.2534 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
23.6689 -129.7741 -181.2042 1.7402 -4.0356 -0.8535

JOB |

Energies

Energy Value Units
SCF Done: -1794.15644144 Eh
Zero-point correction 0.399685 Eh
Thermal correction to Energy 0.425138 Eh
Thermal correction to Enthalpy 0.426082 Eh
Thermal correction to Gibbs Free Energy 0.341849 Eh
Sum of electronic and zero-point Energies -1793.756757 Eh
Sum of electronic and thermal Energies -1793.731304 Eh
Sum of electronic and thermal Enthalpies -1793.730360 Eh
Sum of electronic and thermal Free Energies -1793.814593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 3.6719 0.0017 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7647 -129.5357 -181.3027 0.0026 0.7794 -0.0063

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